MMsINC Database Search


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MMsINC code: MMs02271343

Type: Neutral
Formula: C₁₇H₁₆O₄S

SMILES:

S(Cc1ccc(cc1)C(OC)=O)c1ccccc1C(OC)=O

InChI:

InChI=1/C17H16O4S/c1-20-16(18)13-9-7-12(8-10-13)11-22-15-6-4-3-5-14(15)17(19)21-2/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9777 kcal/mol

Physical Properties
Molecular Weight: 316.377 g/mol	logS: -4.93764	SlogP: 3.8185	Reactive groups: 0

Topological Properties
Globularity: 0.0441643	Sterimol/B1: 2.88133	Sterimol/B2: 4.49917	Sterimol/B3: 4.67513
Sterimol/B4: 6.27041	Sterimol/L: 17.1838

Surface and Volume Properties
Accessible surface: 577.499	Positive charged surface: 382.318	Negative charged surface: 195.181	Volume: 297
Hydrophobic surface: 482.04	Hydrophilic surface: 95.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.